methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

C16H19NO3 — CID 134974116

IUPACmethyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCOC(=O)C1=C(C)N2C(CC1)OC[C@@H]2c1ccccc1
InChIInChI=1S/C16H19NO3/c1-11-13(16(18)19-2)8-9-15-17(11)14(10-20-15)12-6-4-3-5-7-12/h3-7,14-15H,8-10H2,1-2H3/t14-,15?/m1/s1
InChIKeyUAPAIOCAFOMAQT-GICMACPYSA-N
MW273.33 g/mol
LogP2.63
Rot. Bonds2

About methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 134974116) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
PubChem CID134974116
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCOC(=O)C1=C(C)N2C(CC1)OC[C@@H]2c1ccccc1
InChIInChI=1S/C16H19NO3/c1-11-13(16(18)19-2)8-9-15-17(11)14(10-20-15)12-6-4-3-5-7-12/h3-7,14-15H,8-10H2,1-2H3/t14-,15?/m1/s1
InChIKeyUAPAIOCAFOMAQT-GICMACPYSA-N
XLogP2.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (CID 134974116) is methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is COC(=O)C1=C(C)N2C(CC1)OC[C@@H]2c1ccccc1.
What is the InChIKey of methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The InChIKey is UAPAIOCAFOMAQT-GICMACPYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-13(16(18)19-2)8-9-15-17(11)14(10-20-15)12-6-4-3-5-7-12/h3-7,14-15H,8-10H2,1-2H3/t14-,15?/m1/s1.
What are the key properties of methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 134974116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).